Protein Structure Validation Powered by Spectral Analysis
+----------------+ +-------------------+ +------------------+
| PDB Upload | ---> | Constraint Check | ---> | 3D Viewer |
| or RCSB Fetch | | Bond/Angle/Clash | | + Violations |
+----------------+ +-------------------+ +------------------+
|
v
+-------------------+
| K-RUT Analysis |
| Chirality/Topology|
+-------------------+
|
v
+-------------------+
| Fix Suggestions |
| + Confidence % |
+-------------------+
Check bond lengths, bond angles, and steric clashes against standard geometries with customizable tolerances.
Analyze chirality, detect secondary structures (helices, sheets), and identify topological features like knots.
Interactive 3Dmol.js viewer with multiple styles, violation highlighting, and smooth animations.
Get intelligent recommendations for fixing violations with displacement vectors and confidence scores.
from spectral_protein import (
PDBParser, ConstraintSet, ProteinConstraintSolver
)
# Parse PDB file
parser = PDBParser()
structure = parser.parse("1crn.pdb")
# Generate constraints
constraints = ConstraintSet.from_structure(structure)
# Validate
solver = ProteinConstraintSolver()
result = solver.validate(structure, constraints)
print(f"Valid: {result.is_valid}")
print(f"Violations: {result.statistics.num_violations}")